RPMD and rate constant calculations on black-box and machine-learning potential energy surfaces
☆16Mar 18, 2026Updated last week
Alternatives and similar repositories for Caracal
Users that are interested in Caracal are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Mar 20, 2026Updated last week
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- Compute dynamic properties of chemical systems using ring polymer molecular dynamics simulations☆10Mar 21, 2013Updated 13 years ago
- Design floorplans of your home, with automatic measurements.☆12Jan 22, 2024Updated 2 years ago
- Utility scripts and programs for VASP calculations☆21Feb 16, 2026Updated last month
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Jul 17, 2025Updated 8 months ago
- Godot plugin to import Blender generated spritesheets☆16Jan 30, 2024Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆22Feb 6, 2020Updated 6 years ago
- Benchmark data for density-functional theory method development.☆18Nov 26, 2025Updated 4 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 7 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Sep 26, 2024Updated last year
- ☆65Dec 9, 2024Updated last year
- Automatic MR based on PySCF☆17Jan 25, 2026Updated 2 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Mar 3, 2026Updated 3 weeks ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- A very simple quantum chemistry program☆10Jan 4, 2019Updated 7 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆38Jan 30, 2026Updated last month
- high dimensional neural network potential☆23Dec 8, 2022Updated 3 years ago
- An open source program for the description of metastable electronic states in molecules.☆24Mar 10, 2026Updated 2 weeks ago
- The core of the SEAMM environment and graphical interface.☆15Mar 19, 2026Updated last week
- Website documentation for the VeloxChem program.☆17Mar 17, 2026Updated last week
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- molecular mechanics optimisation☆17Aug 28, 2023Updated 2 years ago
- Common molecule fragments for visualization in Avogadro☆17Feb 6, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click and start building anything your business needs.
- Program Package for Sampling, Training and Applying ML-based Potential models☆12Feb 25, 2026Updated last month
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Sep 21, 2022Updated 3 years ago
- Generate 3D transition state geometries with GNNs☆14Oct 13, 2020Updated 5 years ago
- ☆13Oct 9, 2025Updated 5 months ago
- ☆50Feb 12, 2026Updated last month
- AI-enhanced computational chemistry☆138Mar 9, 2026Updated 2 weeks ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆106Mar 19, 2026Updated last week
- Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard☆17Jul 18, 2025Updated 8 months ago
- public version of our general contraction code project☆11Jan 26, 2026Updated 2 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆17Apr 12, 2024Updated last year
- Classical force field model for simulating atomic force microscopy images.☆65Mar 13, 2026Updated last week
- A Key-Value Dictionary for Fortran implemented with a hashtable and singly-linked lists.☆19Apr 17, 2018Updated 7 years ago
- A program to do spin correlated nonadiabatic molecular dynamics (NAMD).☆13Jun 5, 2025Updated 9 months ago
- QMCube: An all-purpose suite for multiscale QM/MM calculations☆13Dec 13, 2024Updated last year
- Infrastructure to implement and train NNPs☆24Updated this week